methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate

C11H14BrNO3 — CID 79844736

IUPACmethyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
SMILESCOC(=O)CCOc1c(C)cc(Br)cc1N
InChIInChI=1S/C11H14BrNO3/c1-7-5-8(12)6-9(13)11(7)16-4-3-10(14)15-2/h5-6H,3-4,13H2,1-2H3
InChIKeyMYKRENVQSGTWTR-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.28
Rot. Bonds4

About methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate

methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate (PubChem CID 79844736) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
PubChem CID79844736
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
SMILESCOC(=O)CCOc1c(C)cc(Br)cc1N
InChIInChI=1S/C11H14BrNO3/c1-7-5-8(12)6-9(13)11(7)16-4-3-10(14)15-2/h5-6H,3-4,13H2,1-2H3
InChIKeyMYKRENVQSGTWTR-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
2-(2-amino-4-bromo-6-methylphenoxy)-N-ethyl-N-methylacetamide
CID 79843874
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
methyl 2-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79842569
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate?
The IUPAC name of methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate (CID 79844736) is methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate.
What is the SMILES notation for methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate?
The canonical SMILES for methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate is COC(=O)CCOc1c(C)cc(Br)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate?
The InChIKey is MYKRENVQSGTWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7-5-8(12)6-9(13)11(7)16-4-3-10(14)15-2/h5-6H,3-4,13H2,1-2H3.
What are the key properties of methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate?
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate has a molecular weight of 288.14 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate is sourced from PubChem (CID 79844736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).